CAS RN: 1329-10-8
TORINGIN
Product Availability
Choose a grade to view its available package options.
5 package records2 with current stock3 grade groups
- Product code: starshine_CAS1329-10-8
- Purity/Analytical Methods: >99.0%
1329-10-8 / 7-hydroxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Basic Information
CAS
1329-10-8
Multi CAS
No
Molecular Formula
C21H20O9
Molecular Weight
416.400000
Exact Mass
416.110732
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-15-7-11(23)6-14-17(15)12(24)8-13(28-14)10-4-2-1-3-5-10/h1-8,16,18-23,25-27H,9H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey
IRHAYEHCEVRWSB-QNDFHXLGSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
103.98
TPSA
149.82
LogP / Solubility
WLOGP
0.34
MLOGP
0.33
XLogP3
0.7
Consensus LogP
0.46
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
Customers Also Viewed
-
Methicillin Sodium Salt
- CAS RN: 132-92-3
- Product Code: starshine_CAS132-92-3
- Purity/Analytical method: >99.0%
-
rheochrysin
- CAS RN: 1329-27-7
- Product Code: starshine_CAS1329-27-7
- Purity/Analytical method: >99.0%
-
-
ASARININ
- CAS RN: 133-04-0
- Product Code: starshine_CAS133-04-0
- Purity/Analytical method: >99.0%
-
(-)-ASARININ 97
- CAS RN: 133-05-1
- Product Code: starshine_CAS133-05-1
- Purity/Analytical method: >99.0%
-
